Supplemental Material: A Gauge Invariant Multiscale
Approach to Magnetic Spectroscopies in Condensed Phase:
General Three-Layer Model, Computational Implementation
and Pilot Applications
Filippo Lipparini
Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa, Italy
Chiara Cappellia Scuola Normale Superiore, Piazza dei Cavalieri, 7 I-56126 Pisa,
Italy and Dipartimento di Chimica e Chimica Industriale, Universit`a di Pisa,
via Risorgimento, 35 I-56126 Pisa, Italy
Vincenzo Barone Scuola Normale Superiore,
Piazza dei Cavalieri, 7 I-56126 Pisa, Italy
a Corresponding author: e-mail:chiara.cappelli@sns.it
TABLE I. Absolute chemical shifts (ppm) of pyrimidine in vacuo and solvent shifts (ppm) as obtained with different solvent representations. For the cluster approaches, two explicit water molecules are included at the QM, classical MM and FQ levels of theory, respectively, possibly including the PCM embedding (/PCM). The RMS and Max errors are reported with respect to QM/PCM.
Atom Vacuum QM QEq FQ PCM QM/PCM QEq/PCM FQ/PCM
C2 14.35 3.20 1.20 1.34 0.71 3.11 1.31 1.52 N1 -78.09 15.47 12.45 14.35 11.55 21.55 18.76 21.26 C4 18.82 -0.87 -0.98 -1.07 -1.49 -1.43 -1.77 -1.92 C5 57.56 -1.34 -0.89 -1.01 -2.20 -3.00 -2.62 -2.77 H-C4 22.62 -0.12 -0.12 -0.12 -0.12 -0.10 -0.13 -0.13 H-C2 22.01 0.23 0.17 0.17 0.09 0.19 0.15 0.17 H-C5 24.30 -0.26 -0.16 -0.18 -0.40 -0.56 -0.47 -0.50 RMS - 5.73 13.02 8.45 15.19 - 1.61 0.42 Max - 6.08 9.09 7.20 9.99 - 2.79 1.60 2
